Journal of Chemical Physics

Journal of Chemical Physics, Vol.119, No.6 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (68 articles)

2943 - 2946	Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange Dreuw A, Weisman JL, Head-Gordon M
2947 - 2950	IR induced cis <-> trans isomerization of 2-naphthol: Catalytic role of hydrogen-bond in the photoinduced isomerization Ebata T, Kouyama K, Mikami N
2951 - 2962	Method of moments of coupled-cluster equations: The quasivariational and quadratic approximations Pimienta ISO, Kowalski K, Piecuch P
2963 - 2971	The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application Fleig T, Olsen J, Visscher L
2972 - 2977	A real-space model of nondynamical correlation Becke AD
2978 - 2990	Density-functional theory calculations with correct long-range potentials Wu Q, Ayers PW, Yang WT
2991 - 3004	Analytic first derivatives for general coupled-cluster and configuration interaction models Kallay M, Gauss J, Szalay PG
3005 - 3014	The role of the basis set: Assessing density functional theory Boese AD, Martin JML, Handy NC
3015 - 3024	The exchange-correlation potential in Kohn-Sham nuclear magnetic resonance shielding calculations Keal TW, Tozer DJ
3025 - 3039	Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm Lamoureux G, Roux B
3040 - 3050	Direct dynamics study of energy transfer and collision-induced dissociation: Effects of impact energy, geometry, and reactant vibrational mode in H2CO+-Ne collisions Liu JB, Song K, Hase WL, Anderson SL
3051 - 3062	Charge transfer effects in molecule-negative ion complexes induced by core ionization Streltsov AI, Dobrodey NV, Cederbaum LS
3063 - 3070	Implementation of a fast analytic ground state potential energy surface for the N(D-2)+H-2 reaction Ho TS, Rabitz H, Aoiz FJ, Banares L, Vazquez SA, Harding LB
3071 - 3077	Anion clusters of anthracene, An(n)(-) (n=1-16) Song JK, Lee NK, Kim JH, Han SY, Kim SK
3078 - 3084	Time averaging the semiclassical initial value representation for the calculation of vibrational energy levels. II. Application to H2CO, NH3, CH4, CH2D2 Kaledin AL, Miller WH
3085 - 3091	The role of phase in molecular Rydberg wave packet dynamics Smith RAL, Stavros VG, Verlet JRR, Fielding HH, Townsend D, Softley TP
3092 - 3097	The vibrational spectrum of cyclic ozone Siebert R, Schinke R
3098 - 3105	A variational study of nuclear dynamics and structural flexibility of the CH2OH radical Marenich AV, Boggs JE
3106 - 3119	Benchmark theoretical study of the ionization threshold of benzene and oligoacenes Deleuze MS, Claes L, Kryachko ES, Francois JP
3120 - 3129	Ab initio study of nonhomogeneous broadening of the zero-field splitting of triplet guest molecules in diluted glasses Loboda O, Minaev B, Vahtras O, Ruud K, Agren H
3130 - 3137	Bound state properties and astrophysical applications of negatively charged hydrogen ions Frolov AM, Smith VH
3138 - 3147	Homogeneous nucleation rates for D2O in a supersonic Laval nozzle Khan A, Heath CH, Dieregsweiler UM, Wyslouzil BE, Strey R
3148 - 3159	Double-valued potential energy surface for H2O derived from accurate ab initio data and including long-range interactions Brandao J, Rio CMA
3160 - 3173	Extreme ultraviolet laser excitation of isotopic molecular nitrogen: The dipole-allowed spectrum of N-15(2) and (NN)-N-14-N-15 Sprengers JP, Ubachs W, Baldwin KGH, Lewis BR, Tchang-Brillet WUL
3174 - 3186	Velocity redistribution of excited atoms by radiative excitation transfer. I. Experimental demonstration by photodissociation of Na-2 and field-free imaging Kaufmann O, Ekers A, Bergmann K, Bezuglov N, Miculis K, Auzinsh M, Meyer W
3187 - 3207	Accurate analytic He-H-2 potential energy surface from a greatly expanded set of ab initio energies Boothroyd AI, Martin PG, Peterson MR
3208 - 3218	Theoretical investigation of weak hydrogen bonds to sulfur Wennmohs F, Staemmler V, Schindler M
3219 - 3233	High resolution absorption spectrum of jet-cooled OCS between 64000 and 91000 cm-1 Cossart-Magos C, Jungen M, Xu R, Launay F
3234 - 3239	Rotational and hyperfine analysis of the near infrared (3)Phi(4)-X-3 Phi(4) transitions of CoCl and CoI Wong AL, Tam WS, Cheung ASC
3240 - 3248	Modelling the bacterial photosynthetic reaction center. V. Assignment of the electronic transition observed at 2200 cm(-1) in the special-pair radical-cation as a second-highest occupied molecular orbital to highest occupied molecular orbital transition Reimers JR, Shapley WA, Hush NS
3249 - 3261	Modelling the bacterial photosynthetic reaction center. VI. Use of density-functional theory to determine the nature of the vibronic coupling between the four lowest-energy electronic states of the special-pair radical cation Reimers JR, Shapley WA, Rendell AP, Hush NS
3262 - 3277	Modeling the bacterial photosynthetic reaction center. VII. Full simulation of the intervalence hole-transfer absorption spectrum of the special-pair radical cation Reimers JR, Hush NS
3278 - 3290	Simulation and theory of vibrational phase relaxation in the critical and supercritical nitrogen: Origin of observed anomalies Roychowdhury S, Bagchi B
3291 - 3296	Microscopic fluctuations and pattern formation in a supercritical oscillatory chemical system Hastings HM, Field RJ, Sobel SG
3297 - 3308	Chemical-shift gamma-encoding nuclear magnetic resonance for uniaxially oriented matter under sample spinning Nishiyama Y, Kubo A, Terao T
3309 - 3315	Critical-point and coexistence curve properties of a symmetric mixture of nonadditive hard spheres: A finite size scaling study Gozdz WT
3316 - 3319	Fast time-resolved spectroscopy in shock compressed matter Holmes NC, Chau R
3320 - 3331	A multimode vibronic treatment of absorption, resonance Raman, and hyper-Rayleigh scattering of excitonically coupled molecular dimers Kelley AM
3332 - 3335	Defect hydrogen vibrations in various phases deuterium ice Li JC, Wang Y, Dong SL, Zhang P, Kolesnikov AI
3336 - 3342	Microcanonical thermodynamic properties of helium nanodroplets Lehmann KK
3343 - 3346	Molecular dynamics simulation of anomalous self-diffusion for single-file fluids Mon KK, Percus JK
3347 - 3353	Neutron diffraction studies on aqueous solutions of glucose Mason PE, Neilson GW, Barnes AC, Enderby JE, Brady JW, Saboungi ML
3354 - 3359	The effect of the order of autocatalysis for reaction fronts in vertical slabs Coroian DI, Vasquez DA
3360 - 3370	Phenomenology of colloidal crystal electrophoresis Medebach M, Palberg T
3371 - 3383	A real-space analysis of colloidal crystallization in a gravitational field at a flat bottom wall Hoogenboom JP, Vergeer P, van Blaaderen A
3384 - 3390	Raman spectroscopy of template grown single wall carbon nanotubes in zeolite crystals Hulman M, Kuzmany H, Dubay O, Kresse G, Li L, Tang ZK
3391 - 3404	Kinetic Monte Carlo simulation of the effect of coalescence energy release on the size and shape evolution of nanoparticles grown as an aerosol Mukherjee D, Sonwane CG, Zachariah MR
3405 - 3412	Surface tension and vapor-liquid phase coexistence of the square-well fluid Singh JK, Kofke DA, Errington JR
3413 - 3420	Energy transfer in collisions of peptide ions with surfaces Laskin J, Futrell JH
3421 - 3428	Effects of molecular distribution on the fluorescence transfer: Exact results for slab geometry Klushin L, Tcherkasskaya O
3429 - 3435	Thermal stability and partial dewetting of crystalline organic thin films: 3,4,9,10-perylenetetracarboxylic dianhydride on Ag(111) Krause B, Durr AC, Schreiber F, Dosch H, Seeck OH
3436 - 3440	Elastic deformation of helical-conical boron nitride nanotubes Xu FF, Bando Y, Golberg D, Ma RZ, Li YB, Tang CC
3441 - 3452	Partition thermodynamics of ionic surfactants between phosphatidylcholine vesicle and water phases Chu SC, Hung CH, Wang SC, Tsao HK
3453 - 3460	Three-dimensional functional model proteins: Structure function and evolution Blackburne BP, Hirst JD
3461 - 3467	Reorientation dynamics in a nematic liquid crystal studied by fast field cycling nuclear magnetic resonance Acosta RH, Pusiol DJ
3468 - 3482	H-1 multiple-quantum nuclear magnetic resonance investigations of molecular order distributions in poly(dimethylsiloxane) networks: Evidence for a linear mixing law in bimodal systems Saalwachter K, Ziegler P, Spyckerelle O, Haidar B, Vidal A, Sommer JU
3483 - 3494	Free energy formalism for polymer adsorption: Self-consistent field theory for weak adsorption Blokhuis EM, Skau KI, Avalos JB
3495 - 3500	Hard sphere fluids in random fiber networks Schmidt M, Brader JM
3501 - 3508	Power law kinetics in reversible enzyme-catalyzed reaction due to diffusion Paul S, Gangopadhyay G
3509 - 3515	Computer simulations of a liquid crystalline dendrimer in liquid crystalline solvents Wilson MR, Ilnytskyi JM, Stimson LM
3516 - 3528	Computing the electrostatic free-energy of complex molecules: The variational Coulomb field approximation Borgis D, Levy N, Marchi M
3529 - 3534	Effect of particle size and shape on the order-disorder phase transition in diblock copolymers Chervanyov AI, Balazs AC
3535 - 3540	Isotropic-nematic transition of long, thin, hard spherocylinders confined in a quasi-two-dimensional planar geometry Lagomarsino MC, Dogterom M, Dijkstra M
3541 - 3549	Swelling behavior of responsive amphiphilic gels Jarkova E, Lee NK, Vilgis TA
3550 - 3558	Multiple versus single pathways in electron transfer in proteins: Influence of protein dynamics and hydrogen bonds Kobayashi C, Baldridge K, Onuchic JN
3559 - 3566	Free energy calculation from steered molecular dynamics simulations using Jarzynski's equality Park S, Khalili-Araghi F, Tajkhorshid E, Schulten K
3567 - 3573	Helical twisting power and scaled chiral indices Neal MP, Solymosi M, Wilson MR, Earl DJ
3574 - 3581	Effects of charge-charge interactions on dimensions of unfolded proteins: A Monte Carlo study Kundrotas PJ, Karshikoff A